Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NC1(c2nc(NCc3ccccn3)c3c(Cl)ccn3n2)CC1
InChiKey
HUTWWRDBRPPRGQ-UHFFFAOYSA-N
Route Content Hash
28438665b22596d87f6b226b4be7934a24795934a34ef0aa7130f2b42417b6b5
Route Signature
13e6ed14d6cab9a49799fad44d4c4b722629e596a99feddfa7353ea2d68c54f2
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt3h013axvddgl30z3wo",
"signature": "13e6ed14d6cab9a49799fad44d4c4b722629e596a99feddfa7353ea2d68c54f2",
"contentHash": "28438665b22596d87f6b226b4be7934a24795934a34ef0aa7130f2b42417b6b5",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzt3h0139xvddt5rm50se",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-093/190",
"moleculeId": "ruplbn9rubr4b0frubyr8rka",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ruplbn9rubr4b0frubyr8rka",
"inchikey": "HUTWWRDBRPPRGQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(c2nc(NCc3ccccn3)c3c(Cl)ccn3n2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt3i013bxvddqnpd0aua",
"routeId": "cmisbzt3h013axvddgl30z3wo",
"moleculeId": "ruplbn9rubr4b0frubyr8rka",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ruplbn9rubr4b0frubyr8rka",
"inchikey": "HUTWWRDBRPPRGQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(c2nc(NCc3ccccn3)c3c(Cl)ccn3n2)CC1"
},
"children": [
{
"id": "cmisbzt3i013cxvddynk192ao",
"routeId": "cmisbzt3h013axvddgl30z3wo",
"moleculeId": "ky6hkmt8ka8kbg0d40y5eabl",
"parentId": "cmisbzt3i013bxvddqnpd0aua",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ky6hkmt8ka8kbg0d40y5eabl",
"inchikey": "HWPLQLJETUWRGO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(c2nc(O)c3c(Cl)ccn3n2)CC1"
},
"children": [
{
"id": "cmisbzt3i013exvdd7bt23opo",
"routeId": "cmisbzt3h013axvddgl30z3wo",
"moleculeId": "cw2xvw3kl3oh9c3w74luqny7",
"parentId": "cmisbzt3i013cxvddynk192ao",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "cw2xvw3kl3oh9c3w74luqny7",
"inchikey": "XVMDDTGDVBLQNL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(Cl)ccn1NC(=O)C1(NC(=O)OC(C)(C)C)CC1"
},
"children": [
{
"id": "cmisbzt3j013gxvdd9pzn4qyp",
"routeId": "cmisbzt3h013axvddgl30z3wo",
"moleculeId": "sehd8axzm11923q0v71j04h2",
"parentId": "cmisbzt3i013exvdd7bt23opo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sehd8axzm11923q0v71j04h2",
"inchikey": "DSKCOVBHIFAJRI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NC1(C(=O)O)CC1"
},
"children": []
},
{
"id": "cmisbzt3j013hxvddfpql5xf2",
"routeId": "cmisbzt3h013axvddgl30z3wo",
"moleculeId": "h8895ci96l7fkrhnd25qs209",
"parentId": "cmisbzt3i013exvdd7bt23opo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "h8895ci96l7fkrhnd25qs209",
"inchikey": "LAOMYLHEZPLKPV-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(Cl)ccn1N"
},
"children": [
{
"id": "cmisbzt3j013ixvddyp0w8dqa",
"routeId": "cmisbzt3h013axvddgl30z3wo",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisbzt3j013hxvddfpql5xf2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisbzt3j013jxvdd3quai9ix",
"routeId": "cmisbzt3h013axvddgl30z3wo",
"moleculeId": "som0h1papsxd2tkcmfuxv0j6",
"parentId": "cmisbzt3j013hxvddfpql5xf2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "som0h1papsxd2tkcmfuxv0j6",
"inchikey": "YFKTWBUEAJFGRQ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1[nH]ccc1Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzt3i013fxvddbfxjqomw",
"routeId": "cmisbzt3h013axvddgl30z3wo",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzt3i013cxvddynk192ao",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
},
{
"id": "cmisbzt3i013dxvdds8mud98p",
"routeId": "cmisbzt3h013axvddgl30z3wo",
"moleculeId": "stbmqdvbttyfy5gzkyak3qwb",
"parentId": "cmisbzt3i013bxvddqnpd0aua",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "stbmqdvbttyfy5gzkyak3qwb",
"inchikey": "RROBIDXNTUAHFW-UHFFFAOYSA-N",
"smiles": "CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C"
},
"children": []
}
]
}
}